Schembl15994790 (C27H42O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)(C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C

InChI

InChI=1S/C27H42O5/c1-16(6-5-11-27(4,32)24(30)31)19-7-8-20-23-21(10-13-26(19,20)3)25(2)12-9-18(28)14-17(25)15-22(23)29/h14,16,19-23,29,32H,5-13,15H2,1-4H3,(H,30,31)/t16-,19-,20+,21+,22-,23+,25+,26-,27?/m1/s1

InChIKey

DUYGXKURNABVMD-AFZHRHKUSA-N

Compound name

(6R)-2-hydroxy-6-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	447.310496	212.6
[M+Na]+	469.292438	213.9
[M-H]-	445.295944	211.5
[M+NH4]+	464.337043	228.1
[M+K]+	485.266378	208.8
[M+H-H2O]+	429.300480	208.5
[M+HCOO]-	491.301421	213.1
[M+CH3COO]-	505.317071	230.1
[M+Na-2H]-	467.277886	208.9
[M]+	446.30267142	207.0
[M]-	446.30376858	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.310496

212.6

[M+Na]+

469.292438

213.9

[M-H]-

445.295944

211.5

[M+NH4]+

464.337043

228.1

[M+K]+

485.266378

208.8

[M+H-H2O]+

429.300480

208.5

[M+HCOO]-

491.301421

213.1

[M+CH3COO]-

505.317071

230.1

[M+Na-2H]-

467.277886

208.9

[M]+

446.30267142

207.0

[M]-

446.30376858

207.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl15994790

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe